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2025-09-11 10:14:33

DEQuify your force field: More efficient simulations using deep equilibrium models
Andreas Burger, Luca Thiede, Al\'an Aspuru-Guzik, Nandita Vijaykumar
https://arxiv.org/abs/2509.08734

DEQuify your force field: More efficient simulations using deep equilibrium models
Machine learning force fields show great promise in enabling more accurate molecular dynamics simulations compared to manually derived ones. Much of the progress in recent years was driven by exploiting prior knowledge about physical systems, in particular symmetries under rotation, translation, and reflections. In this paper, we argue that there is another important piece of prior information that, thus fa,r hasn't been explored: Simulating a molecular system is necessarily continuous, and suc…

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